CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16071 (12798)

Formula C₉H₁₂FN₃O₃S

MW 261.27

InChIKey NIDPJRZOVFIBQB-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.69

logP -0.288

PSA 126.67

MR 61.243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.28873

PM7_Total_Energy_ev -3354.19072

PM7_Electronic_Energy_ev -20354.24678

PM7_Dipole_Debye 6.6034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 247.99

PM7_COSMO_Volue_cubic_ang 275.37

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 2.803628348082596

OPENEYE_Name 4-amino-1-[(2~{R},3~{S},4~{S},5~{R})-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrothiophen-2-yl]pyrimidin-2-one

SMILES c1cn(c(=O)nc1N)C2C(C(C(S2)CO)O)F

Canonical_SMILES OC[C@H]1S[C@H]([C@H]([C@@H]1O)F)n1ccc(nc1=O)N

InChI 1/C9H12FN3O3S/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/f/h11H2

InChI_3D 1S/C9H12FN3O3S/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6+,7-,8-/m1/s1

AuxInfo 1/1/N:1,2,9,7,3,6,5,8,4,16,12,10,11,15,14,13,17/F:m/rA:29cCCCCCCCCCNNNOOOFSHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;d3s4;s2s4s8;s3;d4;s5;s9;s6;s7s8;s1;s2;s5;s6;s7;s8;s9;s9;s12;s12;s14;s15;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.2364,5.4098,0;-2.9195,1.9549,0;2.0255,3.1841,0;-.1318,2.4083,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,5.8666,0;-3.3519,2.206,0;

Duplicates DB16071

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16071.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16071.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16071.sdf

Formula	C₉H₁₂FN₃O₃S
MW	261.27
InChIKey	NIDPJRZOVFIBQB-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.69
logP	-0.288
PSA	126.67
MR	61.243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.28873
PM7_Total_Energy_ev	-3354.19072
PM7_Electronic_Energy_ev	-20354.24678
PM7_Dipole_Debye	6.6034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	247.99
PM7_COSMO_Volue_cubic_ang	275.37
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	2.803628348082596
OPENEYE_Name	4-amino-1-[(2~{R},3~{S},4~{S},5~{R})-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrothiophen-2-yl]pyrimidin-2-one
SMILES	c1cn(c(=O)nc1N)C2C(C(C(S2)CO)O)F
Canonical_SMILES	OC[C@H]1S[C@H]([C@H]([C@@H]1O)F)n1ccc(nc1=O)N
InChI	1/C9H12FN3O3S/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/f/h11H2
InChI_3D	1S/C9H12FN3O3S/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6+,7-,8-/m1/s1
AuxInfo	1/1/N:1,2,9,7,3,6,5,8,4,16,12,10,11,15,14,13,17/F:m/rA:29cCCCCCCCCCNNNOOOFSHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;d3s4;s2s4s8;s3;d4;s5;s9;s6;s7s8;s1;s2;s5;s6;s7;s8;s9;s9;s12;s12;s14;s15;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.2364,5.4098,0;-2.9195,1.9549,0;2.0255,3.1841,0;-.1318,2.4083,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,5.8666,0;-3.3519,2.206,0;
Duplicates	DB16071
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16071.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16071.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16071.sdf